FMO DATABASE

FMODB ID: 9GZ42

Calculation Name: 2VVX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VVX

Chain ID: A

ChEMBL ID:

UniProt ID: Q01220

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1682502.234215
FMO2-HF: Nuclear repulsion	1617162.299827
FMO2-HF: Total energy	-65339.934387
FMO2-MP2: Total energy	-65527.761662

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:40:ILE)

Summations of interaction energy for fragment #1(A:40:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.679	-1.404	0.73	-1.822	-2.182	-0.009

Interaction energy analysis for fragmet #1(A:40:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.033

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	42	PRO	0	-0.033	-0.009	2.618	-5.241	-2.060	0.731	-1.819	-2.093	-0.009
4	A	43	ASP	-1	-0.791	-0.862	5.142	-0.429	-0.335	-0.001	-0.003	-0.089	0.000
5	A	44	TYR	0	-0.054	-0.093	7.300	0.103	0.103	0.000	0.000	0.000	0.000
6	A	45	LEU	0	-0.013	0.019	10.696	0.098	0.098	0.000	0.000	0.000	0.000
7	A	46	GLU	-1	-0.886	-0.962	12.204	-0.342	-0.342	0.000	0.000	0.000	0.000
8	A	47	TYR	0	-0.056	-0.032	9.864	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	48	ASP	-1	-0.793	-0.904	12.852	-0.222	-0.222	0.000	0.000	0.000	0.000
10	A	49	ASP	-1	-0.949	-0.956	13.784	-0.282	-0.282	0.000	0.000	0.000	0.000
11	A	50	LEU	0	-0.016	-0.034	14.432	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	51	LEU	0	0.005	0.013	11.569	0.047	0.047	0.000	0.000	0.000	0.000
13	A	52	ASP	-1	-0.805	-0.913	14.259	0.154	0.154	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.861	0.925	8.340	0.489	0.489	0.000	0.000	0.000	0.000
15	A	54	ASP	-1	-0.750	-0.809	9.753	-0.113	-0.113	0.000	0.000	0.000	0.000
16	A	55	GLU	-1	-0.776	-0.879	9.366	0.901	0.901	0.000	0.000	0.000	0.000
17	A	56	MET	0	0.018	0.013	11.989	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	57	PHE	0	-0.017	-0.012	14.366	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	58	THR	0	0.049	0.028	8.347	0.025	0.025	0.000	0.000	0.000	0.000
20	A	59	ILE	0	0.005	0.018	11.817	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	60	LEU	0	-0.015	-0.013	13.190	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	61	GLU	-1	-0.923	-0.986	12.497	0.272	0.272	0.000	0.000	0.000	0.000
23	A	62	GLU	-1	-0.803	-0.915	8.252	-0.558	-0.558	0.000	0.000	0.000	0.000
24	A	63	TYR	0	0.023	0.031	13.099	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	64	PHE	0	-0.004	-0.028	16.209	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	65	MET	0	-0.051	-0.005	11.206	0.025	0.025	0.000	0.000	0.000	0.000
27	A	66	TYR	0	-0.002	-0.049	10.289	0.058	0.058	0.000	0.000	0.000	0.000
28	A	67	ARG	1	0.761	0.851	16.789	0.070	0.070	0.000	0.000	0.000	0.000
29	A	68	GLY	0	0.020	-0.008	19.879	0.008	0.008	0.000	0.000	0.000	0.000
30	A	69	LEU	0	-0.098	-0.045	16.993	0.012	0.012	0.000	0.000	0.000	0.000
31	A	70	LEU	0	-0.012	-0.008	16.605	0.001	0.001	0.000	0.000	0.000	0.000
32	A	71	GLY	0	-0.022	-0.002	20.837	0.007	0.007	0.000	0.000	0.000	0.000
33	A	72	LEU	0	0.017	-0.007	21.490	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	73	ARG	1	0.874	0.949	23.698	0.103	0.103	0.000	0.000	0.000	0.000
35	A	74	ILE	0	0.004	-0.008	18.510	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.868	0.938	16.875	0.373	0.373	0.000	0.000	0.000	0.000
37	A	76	TYR	0	0.039	0.030	17.165	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	77	GLY	0	0.017	0.022	16.084	0.006	0.006	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.872	0.901	17.076	0.270	0.270	0.000	0.000	0.000	0.000
40	A	79	LEU	0	0.005	0.022	13.623	0.037	0.037	0.000	0.000	0.000	0.000
41	A	80	PHE	0	0.056	0.011	13.459	0.037	0.037	0.000	0.000	0.000	0.000
42	A	81	ASN	0	-0.043	-0.010	18.095	0.030	0.030	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.793	-0.894	20.756	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	83	ILE	0	-0.012	-0.007	17.533	0.018	0.018	0.000	0.000	0.000	0.000
45	A	84	LYS	1	0.886	0.949	21.697	0.123	0.123	0.000	0.000	0.000	0.000
46	A	85	LYS	1	0.793	0.890	23.595	0.093	0.093	0.000	0.000	0.000	0.000
47	A	86	PHE	0	0.002	-0.002	22.502	0.007	0.007	0.000	0.000	0.000	0.000
48	A	87	ASP	-1	-0.796	-0.878	26.306	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	88	ASN	0	-0.058	-0.042	28.695	0.003	0.003	0.000	0.000	0.000	0.000
50	A	89	ASP	-1	-0.864	-0.928	29.933	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	90	ALA	0	-0.027	-0.018	29.665	0.005	0.005	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.969	-0.971	31.740	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	92	GLU	-1	-0.976	-0.987	34.621	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	93	GLN	0	-0.078	-0.033	33.847	0.002	0.002	0.000	0.000	0.000	0.000
55	A	94	PHE	0	-0.067	-0.057	31.502	0.005	0.005	0.000	0.000	0.000	0.000
56	A	95	GLY	0	0.032	0.037	36.115	0.001	0.001	0.000	0.000	0.000	0.000
57	A	96	THR	0	0.020	-0.014	35.869	0.000	0.000	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.038	0.011	31.831	0.004	0.004	0.000	0.000	0.000	0.000
59	A	98	GLU	-1	-0.856	-0.924	34.999	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	99	GLU	-1	-0.858	-0.888	38.093	0.004	0.004	0.000	0.000	0.000	0.000
61	A	100	LEU	0	0.041	0.017	33.851	0.003	0.003	0.000	0.000	0.000	0.000
62	A	101	LYS	1	0.917	0.970	35.234	0.023	0.023	0.000	0.000	0.000	0.000
63	A	102	GLN	0	-0.087	-0.058	36.611	0.002	0.002	0.000	0.000	0.000	0.000
64	A	103	LYS	1	0.824	0.892	39.498	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	104	LEU	0	0.005	0.000	34.265	0.003	0.003	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.845	0.914	36.586	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	106	LEU	0	0.023	0.045	31.700	0.001	0.001	0.000	0.000	0.000	0.000
68	A	107	ASN	0	-0.043	-0.044	32.760	0.003	0.003	0.000	0.000	0.000	0.000
69	A	108	SER	0	-0.043	-0.019	34.284	0.000	0.000	0.000	0.000	0.000	0.000
70	A	109	GLU	-1	-0.881	-0.949	34.369	0.017	0.017	0.000	0.000	0.000	0.000
71	A	110	GLU	-1	-0.781	-0.880	33.929	0.017	0.017	0.000	0.000	0.000	0.000
72	A	111	GLY	0	-0.019	0.009	33.339	0.003	0.003	0.000	0.000	0.000	0.000
73	A	112	ALA	0	-0.020	-0.027	28.470	0.001	0.001	0.000	0.000	0.000	0.000
74	A	113	ASP	-1	-0.860	-0.951	30.475	0.052	0.052	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.005	-0.002	32.525	0.006	0.006	0.000	0.000	0.000	0.000
76	A	115	PHE	0	0.028	0.004	26.976	0.002	0.002	0.000	0.000	0.000	0.000
77	A	116	ILE	0	-0.033	-0.022	26.897	0.005	0.005	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.831	-0.905	30.923	0.054	0.054	0.000	0.000	0.000	0.000
79	A	118	TYR	0	0.047	0.024	33.221	0.001	0.001	0.000	0.000	0.000	0.000
80	A	119	ILE	0	0.002	-0.001	28.488	0.001	0.001	0.000	0.000	0.000	0.000
81	A	120	LYS	1	0.804	0.887	31.932	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	121	VAL	0	-0.003	0.000	33.167	0.002	0.002	0.000	0.000	0.000	0.000
83	A	122	GLN	0	0.019	0.011	33.341	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	123	LYS	1	0.796	0.904	29.032	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	124	GLN	0	-0.104	-0.045	33.584	0.005	0.005	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.886	-0.941	36.885	0.038	0.038	0.000	0.000	0.000	0.000
87	A	126	ILE	0	-0.070	-0.020	34.138	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	127	VAL	0	0.002	0.004	37.200	0.004	0.004	0.000	0.000	0.000	0.000
89	A	128	LYS	1	0.924	0.951	35.143	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	129	LEU	0	0.001	0.015	29.368	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	130	THR	0	-0.031	-0.049	32.138	0.004	0.004	0.000	0.000	0.000	0.000
92	A	131	VAL	0	0.050	-0.010	26.254	0.002	0.002	0.000	0.000	0.000	0.000
93	A	132	TYR	0	0.028	-0.002	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	133	ASP	-1	-0.710	-0.785	30.697	0.033	0.033	0.000	0.000	0.000	0.000
95	A	134	CYS	0	-0.086	-0.044	25.920	0.003	0.003	0.000	0.000	0.000	0.000
96	A	135	ILE	0	-0.014	-0.008	25.443	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	136	SER	0	0.079	0.033	26.955	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	137	MET	0	-0.039	-0.001	25.851	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	138	ILE	0	0.007	0.001	22.030	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	139	GLY	0	0.049	0.024	25.067	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	140	LEU	0	0.000	0.011	26.769	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	141	CYS	0	-0.079	-0.045	24.420	0.001	0.001	0.000	0.000	0.000	0.000
103	A	142	ALA	0	-0.036	-0.007	23.881	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	143	CYS	0	0.028	0.014	24.918	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	144	VAL	0	-0.001	-0.004	28.014	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	145	VAL	0	-0.039	-0.021	22.391	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.779	-0.861	25.685	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	147	VAL	0	-0.044	-0.017	27.364	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	148	TRP	0	-0.004	-0.029	25.893	0.001	0.001	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.765	0.883	23.601	0.077	0.077	0.000	0.000	0.000	0.000
111	A	150	ASN	0	-0.039	-0.024	26.553	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	151	GLU	-1	-0.851	-0.911	29.948	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	152	LYS	1	0.893	0.949	27.661	0.054	0.054	0.000	0.000	0.000	0.000
114	A	153	LEU	0	-0.006	0.011	27.899	0.004	0.004	0.000	0.000	0.000	0.000
115	A	154	PHE	0	0.062	0.008	22.661	0.004	0.004	0.000	0.000	0.000	0.000
116	A	155	SER	0	-0.027	-0.010	22.047	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.857	0.932	22.889	0.004	0.004	0.000	0.000	0.000	0.000
118	A	157	TRP	0	0.101	0.051	14.894	0.015	0.015	0.000	0.000	0.000	0.000
119	A	158	LYS	1	0.902	0.961	16.902	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	159	TYR	0	-0.034	-0.025	20.937	0.021	0.021	0.000	0.000	0.000	0.000
121	A	160	CYS	0	0.036	0.038	21.687	0.004	0.004	0.000	0.000	0.000	0.000
122	A	161	LEU	0	0.009	0.026	16.726	0.009	0.009	0.000	0.000	0.000	0.000
123	A	162	ARG	1	0.897	0.952	20.648	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	163	ALA	0	0.041	0.016	23.262	0.008	0.008	0.000	0.000	0.000	0.000
125	A	164	ILE	0	0.029	0.005	20.255	0.005	0.005	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.917	0.968	16.663	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	166	LEU	0	-0.029	0.009	22.637	0.006	0.006	0.000	0.000	0.000	0.000
128	A	167	PHE	0	0.003	-0.018	25.943	0.000	0.000	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.013	-0.012	22.920	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	169	ASN	0	0.024	0.019	22.992	0.012	0.012	0.000	0.000	0.000	0.000
131	A	170	ASP	-1	-0.809	-0.924	19.307	0.262	0.262	0.000	0.000	0.000	0.000
132	A	171	HIS	0	0.023	0.025	21.576	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	172	MET	0	-0.020	-0.013	24.326	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	173	LEU	0	0.018	0.010	18.086	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	174	ASP	-1	-0.846	-0.917	19.396	0.208	0.208	0.000	0.000	0.000	0.000
136	A	175	LYS	1	0.819	0.907	21.233	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	176	ILE	0	0.011	0.000	21.226	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	177	LYS	1	0.876	0.925	14.510	-0.259	-0.259	0.000	0.000	0.000	0.000
139	A	178	SER	0	-0.003	-0.006	20.061	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	179	ILE	0	-0.028	-0.004	22.743	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	180	LEU	0	0.003	-0.007	19.025	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	181	GLN	0	-0.035	-0.016	17.728	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	182	ASN	0	-0.048	-0.035	21.238	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	183	ARG	1	0.943	0.971	23.970	0.016	0.016	0.000	0.000	0.000	0.000
145	A	184	LEU	0	0.010	0.004	18.294	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	185	VAL	0	0.015	0.019	22.527	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	186	TYR	0	0.008	0.005	24.427	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	187	VAL	0	-0.015	-0.008	23.856	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	188	GLU	-1	-0.779	-0.858	23.033	-0.175	-0.175	0.000	0.000	0.000	0.000
150	A	189	MET	0	-0.038	-0.026	25.314	0.001	0.001	0.000	0.000	0.000	0.000
151	A	190	SER	0	-0.056	-0.012	28.767	0.003	0.003	0.000	0.000	0.000	0.000
152	A	191	LYS	1	0.756	0.884	23.005	0.173	0.173	0.000	0.000	0.000	0.000
153	A	192	HIS	0	-0.104	-0.070	25.326	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ILE)